2-(1H-indol-4-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 72302
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1ccc(c2c1[nH]cc2)C1NC(C(S1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1NC(SC1(C)C)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C14H16N2O2S/c1-14(2)11(13(17)18)16-12(19-14)9-4-3-5-10-8(9)6-7-15-10/h3-7,11-12,15-16H,1-2H3,(H,17,18)
• InChIKey: HXLWQMPGAYSWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-4-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(1H-indol-4-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(1H-Indol-4-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162104105
• PubChem CID: 53270534

CALCULATED PROPERTIES

• Acid pKa: 3.2622604
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.165269
• LogD (pH = 7.4): -0.1383941
• Log P: 0.16479908
• Molar Refractivity: 75.3593 cm^3
• Polarizability: 30.955593 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT